smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2CNCC23CNC3 | F1D28484658166C8_380602FB1FC11233_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC3CC2CCC(N2)C3 | 9E750339F07F1869_9405966D2468861B_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N2CCNCC2)C3=CC=C(C=C3)Br | 2D9B1DCEFF75C1E9_7824223496CF7247_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](N)C2 | 1F5079F95B40254E_C18EBB92EF213C5E_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)COC | C4893E0AA7E9397C_1A9A406375FF273B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCBr | 6B6526C337A61567_D058ED2D8D2A49DD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=CC2=C(N=CC=C2)[NH]3 | B85E8652F18FB0DF_57964607C0CB32F6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NSC=C2 | 90B20D3D453C52B5_5180A3D17DF36B6A_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)C=CS2 | 776560892D1636F2_9A3F0A2BDFF83C6E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=C2)C3=C(C=CC=C3)Cl | 64E8CB90B20CB87B_91FCF4A5CB091DA4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(C)C3=NC=C(C=C3)F | A8BD715F761D4099_2750A5AB550A729F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(N(C)C)C=C2 | 631A45CDA71FEF37_4235DC493242FFAC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(Cl)Cl | 62436F8B7EE69582_400497B1A852C733_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)CCC2=O | 55F1D6FC2A920106_D4D7F75C49C5B00E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC(C)(C)OC2)[N](=O)=O | EC8AB3B95B981D6A_79E9976ABC9172B6_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(O2)C(F)(F)F | 16C60E28A9E5E1DF_B3027D0CEE28F5A4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)[N]3C=CC=N3 | ADD1DD60A9DF4ECA_C59FCD97EFBAFED1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(B2OC(C)(C)C(O2)(C)C)=C | 24261EBF9893B187_36744C41F21C6E47_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=N[N]2C)C(F)(F)F | E242BC5DD72DFE42_C209683EF79A3435_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOCC2 | 10196AEEB374BA49_A1BEBA8AE6498180_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)[N](N=N2)C | E9BFBE89F2201F08_AAFE66954A31D9C7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](CC)N=N2)C | 4C35CAEBA98EC9E3_343AD152268FCBA5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2=C(C=CN=C2)N3 | 7A45B2C9185438BA_1EB37DFA582973AC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([N](C)N=N2)C(F)(F)F | 6B1F2C78A9591E58_00A72C7DDE1C02D2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)[N](N=N2)CC | 03E1D30B53FEDCA1_6295506D93E2974C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCSC2 | 12FC5567DB3F1409_57D007E589271D98_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CS | 6E0824F26FCA144D_25B99519A0AD7746_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2=C | 69F317454DBE49F8_A7C27FB1E31A0756_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(C)C)CN | F7F1DC64A1649877_ED636D61F40CE9CD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C[NH]2)C | F466A6D843FC07D9_A9051C3A9F6364E2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCC(C(OCC)=O)(C)C(=O)OCC | BB6E34C13E03E05E_1ED1CC6C9DE21841_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2COC[C@H]2N | 7FFBAF196330EF40_9C7839ADC1FB8FC2_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(OC)=O)SC=C2 | 446490CD85D8C781_C99B995494DC58C6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2SC=CC2=CC=C3 | 6AA953A0570EB4F3_0577950087FC4BF0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2COCC(C)(C)O2 | 6A0029669B115C91_FF419CF71527C522_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC([Si](C)(C)C)C2=CC=CC=C2 | 7C036DB7BE020985_3DF7A9EB132736AA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)CN | 84B91497BD31E67C_468F06BD09C75658_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2CN | B55D2583D76BBE2A_BE7539F6BCE8214B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)OCC(F)(F)F | BCD08990F3302432_DE36F2E96BB3AD99_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC2(C)C | 48213B7BEEF4478F_AA263D345E9D8E0A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NN=C3COCC[N]23 | 9D149F7F0A6E125E_C042CDF032C1D5F7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](N)CCC2 | F8026099EA3760C2_1DA62C7CDE987379_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC=CC2=O | 0DCE049A11646F0C_2741BA8BB4E03F84_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCN | FC063539EED6D037_9B3DA5739B5CA182_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CNCC2)(F)F | 4C317F7F3A91E396_638465EB81ACF129_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(F)(F)C(F)F | F3E52576550759CE_C6F9E904D3655324_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)[S](=O)(=O)O | 3413961F7BE3A962_69EFD044072ED5E5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)(F)F)CCOCC2 | B3EC9DC916AFD617_22634612CAD9150F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]23[C@@H](C2)CCCN3 | CBC3193486FEE47E_68FC3B8E586E5779_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCC[C@H]2N | 19B144C1543A94CD_DF5FDD1FF628D871_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC2CCN3 | 88BD34DFC472035C_B8DA694D463B7108_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCCCCC2 | CBB5CD88AC0120B0_F0473D3892446A37_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2(N)CC2 | DDA564862A5A7E57_E2C8BD59BC4286AF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]([C@@H]2[C@H](N)CCCC2)N=N3 | 174EC5BC54C3DABC_E303C7BCC88715B8_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(C(C)C)(O2)C(C)C | F2C501122031662F_D743F7FD6DA73088_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC(C2)N3 | B4549C0B08C24393_C5CD28E2189D9356_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)[S](=O)(=O)O | 6AC3755B62AE4FE9_81E2697287249435_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC2COC34CCC4 | 15CB138BF2FCE454_CBBFCE7062E4B1C7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CC2(C)C | 21C5C8B7019DB17B_3DCCA77022AA84C3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Br)Br | 1AA41B7B09BBD8A2_5579C79DE76312CE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC2CCCC2 | BB526C7FCEFFDD9B_F8543B2960F397BD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCC2 | 3F4169FB9E170C48_8899E0E04F3BF0D5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C=NC=N2 | 8AE410D2AF842358_FB1AFE4FA5F157BD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC=C(C=C2)F | 3EBBD3209F92C028_77A7CDAD6CD45A79_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C2=CN=C(OC)C=C2)N)(F)F | 9BDF32FBA71C75B3_B929142756780D96_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=C2)OC | D2DA1303271902BD_CA10FB4AD7F0A07D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)Cl | BFF9E268D412E94C_2023ED9D2D02AEC6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C)C=C2)F | 0356F782022A9D40_249145B66611F011_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)N)(C)C | 28C6322CFD91C6AA_F595FBE82EEDC672_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCCC | 196D639E0039D15C_3BAE69DB5F00AFB5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC)C=CC=C2 | C23D37F195FBD375_FEC3C0A287165459_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(OC)C=C2 | 91A49186B8493ED0_96E9EEE8254DC019_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CC2=CC=C(C=C2)C#N | 8A527D6C2F50F112_2F47A44D4C56A522_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)Br)Br | 108B45F7F9AB1FF0_C021D9104BB67B1F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC(C)C)N | 30980D322C7DD0A3_C60CCA365E94DB38_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(CC)=O | FE8EBB8DE7FE0F32_C2CE9398ACCA9B49_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](CN)O2 | 7CF7131BEF375E14_E9F76E4958A6E09F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=CC(=C2)OCCOC | 5DBF2CE2C20D4A9C_A9BA46E64C61F0DA_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C=CN=C2[S](=O)(=O)CC3=CC=CC=C3 | 4EBB11A4AA7EB206_6E3615D7ABC51EBE_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(C)(C)C3CCC2C3 | EEB7FFF7E6BB5AC3_6CD00611B333A613_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)C=CC=C2 | C606E65194FA3D40_5D2706EFC824ABCB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2Br)OCC | 572DC5B9E0C6C0AD_39EA1AC7139CA3C4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)N=C2)N | AC0AFA7F9293FB62_52833AC6E2BB8A2B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCN2)C3=CC=CC=C3 | 2DB8B332B57435F8_533DB2A0726E3C21_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC(C)(C)C)N | 9FDE2837E5D2D20A_0FEF6310E433BD50_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3COC2(CCCCC2)O3 | F87B74476AE6EA05_7BCA41A3142BD4F4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CN2)(C)C | 835AE038ECE30C2E_FB75AE33FB3F7729_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNC(C2)(C)C | C35FCC7465CE57A4_54AA88ED474CEA21_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CN=C2)Br | 7FDD0836029D3837_8F3F34CE560ACF91_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)COC2 | B06AFEA03F89AC3B_E5F7B5A1B2BD80B2_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(CN)COC[C@@H]3CCCN23 | 1DFF9AB3DFC46C2E_66B5FC63A61F3821_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2I | 4E629237541B63CA_373C2E13890DFF37_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC(OCC)=O)(F)F | A813EB5E6D1C9C97_687DE9464CC38B29_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(CO2)CCC3 | 4819BFC507A413BC_55D7719E0DD69DCC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CN=C(C)S2 | 4051125F3C58D5C8_70A32D03305E8178_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC[C@H]2NCCC2 | D40ADEA114DB3E3A_74BCC9E982F0D715_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=NC=N[N]2C=C3 | B83C517336333151_2287DA4EE3D925B9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)C3CC3 | FDE846AF4736DEEE_39C207ACB38C08FF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CCN(CC2=CC=CC=C2)CC3 | F45F956A30FF58A4_4A99D4C223042AC2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCNCC2 | CAB4EE6813B99F07_D8B5851F1745DEC7_6031_DP | 19 |
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